Designing molecules by optimizing potentials

Journal of the American Chemical Society

Volumn 128, Issue 10, 2006, Pages 3228-3232

  Wang, Mingliang ^a   Hu, Xiangqian ^a   Beratan, David N ^a,b   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

^b DUKE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONS; HAMILTONIANS; OPTIMIZATION; QUANTUM THEORY; STRUCTURE (COMPOSITION);

CONTINUOUS PROPERTY LANDSCAPE; HYPERPOLARIZABILITY; LINEAR COMBINATION OF ATOMIC POTENTIALS (LCAP); MOLECULAR ELECTRONIC POLARIZABILITY;

MOLECULAR STRUCTURE;

ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; POLARIZATION; QUANTUM MECHANICS; REACTION OPTIMIZATION; STRUCTURE ANALYSIS;

EID: 33644959798     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0572046     Document Type: Article

References (27)

1. Lipinski, C.; Hopkins, A. Nature 2004, 432, 855-861.
2. Ertl, P. J. Chem. Inf. Comput. Sci. 2003, 43, 374-380.
3. Marder, S. R.; Kippelen, B.; Jen, A. K.-Y.; Peyghambarian, N. Nature 1997, 388, 845-851.
4. Marder, S. R.; Beratan, D. N.; Cheng, L.-T. Science 1991, 252, 103-106.
5. (a) Terrett, N. K. Combinatorial Chemistry; Oxford University Press: New York. 1998.
6. (b) Pirrung, M. C. Molecular Diversity and Combinatorial Chemistry; Elsevier: New York, 2004.
7. (a) Franceschetti, A.; Zunger, A. Nature 1999, 402, 60-63.
8. (b) Hart, G. L. W.; Blum, V.; Walorski, M. J.; Zunger, A. Nature Materials 2005, 4, 391-394.
9. Kuhn, C.; Beratan, D. N. J. Phys. Chem. 1996, 100, 10595-10599.
10. Rice, S. A.; Zhao, M. Optical Control of Molecular Dynamics: Wiley: New York, 2000.
11. Brumer, P.; Shapiro, M. Principles of the quantum control of molecular processes; Wiley: New York, 2003.
12. Warren, W. S.; Rabitz, H.; Dahleh, M. Science 1993, 259, 1581-1589.
13. Rabitz, H.; Zhu, W. S. Acc. Chem. Res. 2000, 33, 572-578.
14. Pant, D. K.; Coalson, R. D.; Hernandez, M. I.; Campos-Martinez, J. Appl. Opt. 1999, 38, 3917-3923.
15. Shim, K.; Rabitz, H. Phys. Rev. B 1998, 57, 12874-12881.
16. Parr, R. G. Annu. Rev. Phys. Chem. 1983, 34, 631-656.
17. Mezey, P. G. J. Am. Chem. Soc. 1985, 107, 3100-3105.
18. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1986.
19. Risser, S. M.; Beratan, D. N.; Marder, S. R. J. Am. Chem. Soc. 1993, 115, 7719-7728.
20. Yang, W.; Ayers, P. W.; Wu, Q. Phys. Rev. Lett. 2004, 92, 146404-1-4.
21. Yang, W.; Wu, Q. Phys. Rev. Lett. 2002, 89, 143002-1-4.
22. Wu, Q.; Yang, W. J. Chem. Phys. 2003, 118, 2498-2509.
23. Chemla, D. S., Zyss, J., Eds. Nonlinear optical properties of organic molecules and crystals; Academic Press: Orlando, FL, 1987.
24. Kurtz, H. A.; Dudis, D. S. Rev. Comput. Chem. 1998, 12, 241-279.
25. Fuchs, M.; Scheffler, M. Comput. Phys. Comm. 1999, 119, 67-98.
26. Hopfield, J. J.; Tank, D. W. Science 1986, 233, 625-633.
27. von Lilenfeld, O. A.; Lins, R. D.; Rothlisberger, U. Phys. Rev. Lett. 2005, 95, 153002-1-4.